3-Chloro-2-fluorophenylacetonitrile - CAS 261762-98-5

Catalog:	BB019172
Product Name:	3-Chloro-2-fluorophenylacetonitrile
CAS:	261762-98-5
Synonyms:	2-(3-chloro-2-fluorophenyl)acetonitrile; 2-(3-chloro-2-fluorophenyl)acetonitrile

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2-(3-chloro-2-fluorophenyl)acetonitrile
Description:	3-Chloro-2-fluorophenylacetonitrile (CAS# 261762-98-5) is a useful research chemical.
Molecular Weight:	169.58
Molecular Formula:	C8H5ClFN
Canonical SMILES:	C1=CC(=C(C(=C1)Cl)F)CC#N
InChI:	InChI=1S/C8H5ClFN/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2
InChI Key:	LJHVKGPLTKDUFW-UHFFFAOYSA-N
Boiling Point:	256.6 °C at 760 mmHg
Density:	1.286 g/cm³
MDL:	MFCD01631552
LogP:	2.54518

Publication Number	Title	Priority Date
AU-2017330174-A1	Blood-brain barrier-penetrant dopamine-Î²-hydroxylase inhibitors	20160923
CA-3037692-A1	Blood-brain barrier-penetrant dopamine-b-hydroxylase inhibitors	20160923
EP-3515433-A1	Blood-brain barrier-penetrant dopamine-b-hydroxylase inhibitors	20160923
JP-2019529460-A	Vascular brain barrier permeation agent dopamine-B-hydroxylase inhibitor	20160923
KR-20190080864-A	Blood-brain barrier-permeable dopamine-beta -hydroxylase inhibitor	20160923

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Related Functional Groups

Nitrogen Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[1427004-19-0]
DBCO-PEG4-NHS ester
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[32894-07-8]
Benzyl thioacetimidate hydrochloride
[937273-31-9]
2-[(Allyloxy)methyl]-1-(2-chloroethoxy)-4-nitrobenzene
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	174
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	169.009455
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	169.009455
Rotatable Bond Count:	1
Topological Polar Surface Area:	23.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3